J095-0096 Screening compound: ethyl 4-{2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

J095-0096 Screening compound: ethyl 4-{2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate
J095-0096 Screening compound: ethyl 4-{2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J095-0096
ethyl 4-{2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

J095-0096

Molecular Formula

C17H17N5O4S (C17 H17 N5 O4 S)

Compound Name

ethyl 4-{2-[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

IUPAC name

ethyl 4-{2-[(9-methyl-6-oxo-69-dihydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc(n1C)nc2c1N=CNC2=O)=O)=O

InChI

InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24)

InChI Key

WRDZCBOZERZYAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09788420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.555

Distribution Coefficient, logD

1.554

Water Solubility, LogSw

-2.46

Polar Surface Area

92.415

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

J095-0096 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Nucleoside Mimetics Library (2197 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J095-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J095-0096?
Check Price and Availability of J095-0096, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J095-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J095-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J095-0096
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of J095-0096 available by request